Geometry & MOs

Info

ID:	380086
PubChem CID:	134964911
Reduced:	NO3H15C19 (1)
Stoich.:	AB3C15D19 (1)
Weight, g/mol:	206.167065
ΔH_f, kcal/mol:	37.43
Dipole, Da:	6.84
IP(EA), eV:	-9.33(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(3,3-dimethylbut-1-ynyl)-3-ethylcyclohexan-1-one

Drug info:

PubChemData

Smile

C1[C@H]2C[C@]34C=CC5=C(C3(C2)C4(C1=O)C#N)[C@H](OC5)C6=COC=C6

DOS

IR

Vibrations